本文選題：非晶硅 + 連續(xù)隨機(jī)網(wǎng)格結(jié)構(gòu)建模�。� 參考：《電子科技大學(xué)》2015年碩士論文

【摘要】：非晶硅在半導(dǎo)體材料中一直以來都扮演著重要的角色。人們投入了的大量工作研究純非晶硅的性質(zhì)。隨后的研究工作集中在有更為穩(wěn)定的材料結(jié)構(gòu)的氫化非晶硅上。新的材料在帶來創(chuàng)新的同時(shí),同樣也帶來了新的挑戰(zhàn)。非晶硅之于晶體硅最重要的優(yōu)勢就是其生產(chǎn)技術(shù)。通過PECVD等制造工藝,可以沉積出大面積的均勻氫化非晶硅膜。盡管以氫化非晶硅為基礎(chǔ)的器件已得到廣泛應(yīng)用,但是對(duì)其物理性質(zhì)仍然缺乏深入的研究。基于第一性原理建模計(jì)算更多的應(yīng)用在規(guī)則晶體的研究中,對(duì)于非晶態(tài)連續(xù)隨機(jī)網(wǎng)格結(jié)構(gòu)的工作相對(duì)較少。本文基于第一性原理對(duì)非晶硅的建模方式進(jìn)行研究分析。首先介紹了非晶硅薄膜的制備手段以及實(shí)驗(yàn)室的制備條件,并簡單介紹了用于與模型的各項(xiàng)計(jì)算數(shù)據(jù)對(duì)比的實(shí)驗(yàn)數(shù)據(jù)的測試方法和儀器。以第一性原理為基礎(chǔ),利用“液相冷卻”的方法建立包含64個(gè)硅原子和8個(gè)H原子的非晶硅結(jié)構(gòu)模型。在建模的過程中引入了三種不同的冷卻溫度。隨后通過比較結(jié)構(gòu)因子、徑向分布函數(shù)以及鍵角分布和另外的一些結(jié)構(gòu)特點(diǎn),探討三種冷卻速率對(duì)于模型的影響。得出慢速冷卻的模型對(duì)于非晶硅的結(jié)構(gòu)有著相對(duì)良好的還原。為了驗(yàn)證模型的大小對(duì)于仿真結(jié)果的影響,建立一個(gè)含有216個(gè)硅原子和24個(gè)氫原子的大型模型,并與小型模型印證,得出的建模方式是可以正確的反映非晶硅的結(jié)構(gòu)特點(diǎn)。為了研究模型對(duì)于非晶硅光學(xué)性質(zhì)的模擬,隨后運(yùn)用慢冷卻速率建立了五個(gè)小型模型和一個(gè)大型模型,以及之前建立的快速/普通冷卻速率的非晶硅模型,進(jìn)行了光學(xué)性質(zhì)的運(yùn)算:吸收光譜、傅里葉紅外譜、折射率和消光系數(shù)。從比較中得出,慢速冷卻的模型無論是在結(jié)構(gòu)特性還是光學(xué)特性上都接近于實(shí)驗(yàn)條件下的氫化非晶硅。
[Abstract]:Amorphous silicon has always played an important role in semiconductor materials. A lot of work has been done to study the properties of pure amorphous silicon. Subsequent studies focused on hydrogenated amorphous silicon with more stable material structures. New materials bring innovation as well as new challenges. The most important advantage of amorphous silicon to crystalline silicon is its production technology. A large area of homogeneous hydrogenated amorphous silicon films can be deposited by PECVD. Although hydrogenated amorphous silicon based devices have been widely used, their physical properties are still lack of in-depth study. First-principle modeling and calculation are more widely used in the study of regular crystals, and less work is done on amorphous continuous stochastic grid structures. Based on the first principle, the modeling method of amorphous silicon is studied and analyzed in this paper. Firstly, the preparation method of amorphous silicon thin film and the preparation conditions of the laboratory are introduced, and the measuring methods and instruments of the experimental data used to compare the calculated data with the model are briefly introduced. Based on the first principle, an amorphous silicon structure model containing 64 Si atoms and 8 H atoms was established by using the "liquid phase cooling" method. Three different cooling temperatures are introduced in the modeling process. Then, by comparing the structure factor, radial distribution function, bond angle distribution and some other structural characteristics, the influence of three cooling rates on the model is discussed. It is concluded that the model of slow cooling has relatively good reduction to the structure of amorphous silicon. In order to verify the influence of the size of the model on the simulation results, a large model containing 216 silicon atoms and 24 hydrogen atoms was established and verified with the small model. The model can correctly reflect the structural characteristics of amorphous silicon. In order to study the simulation of the optical properties of amorphous silicon, five small models and one large model were established by using slow cooling rate, and the fast / ordinary cooling rate model of amorphous silicon was established. Optical properties were calculated: absorption spectrum, Fourier infrared spectrum, refractive index and extinction coefficient. From the comparison, it is concluded that the model of slow cooling is close to the hydrogenated amorphous silicon under experimental conditions, both in structure and optical properties.
【學(xué)位授予單位】：電子科技大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2015
【分類號(hào)】：TN304.12

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